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The α-hydroxy-β-dicarbonyl moiety is a common structural motif in a variety of natural products and
pharmaceuticals. Among these are antibiotics such as kjellmanianone, hamigeran or doxycycline. α-Acetolactate
and α-acetohydroxybutyrate are the biosynthetic precursors of valine and isoleucine. Moreover, this functional
unit appears in key intermediates in many multi-step reaction sequences, e.g., in the synthesis of the Aspidosperma
alkaloids 11-demethoxyvindoline and vindoline.
The most convenient synthetic route to α-hydroxylated products is the direct oxidation of 1,3-dicarbonyl compounds,
which are readily accesible by numerous procedures, e.g., by Claisen condensation and its many related methods.
With regard to ecological and economical concerns, the direct α-hydroxylation of β-dicarbonyl compounds with
molecular oxygen catalyzed by the inexpensive and non-toxic cerium salt catalyst CeCl3 * 7 H2O is
the procedure of choice.
The aim of the present work is a detailed understanding of the mechanism of the Ce-catalyzed α-hydroxylation of β-dicarbonyl compounds by means of quantum chemical techniques.
Organoaluminum compounds are the most important class of organometallic compounds and are broadly used in organic synthesis and industry. Integral feature of organoaluminum compounds is their high tendency to dimerization and complexation with solvent that usually negatively affecting their reactivity. However, examples of the activating influence of solvent are also known. Quitely recently it has been found that dichloromethane and dichloroethane used as solvents exert an activating influence on the reactions of reduction alkylation of cyclic acetals and orthoformates by triethylaluminum and tri-isobutylaluminum that opens up the challenging possibilities of synthesis in organoaluminum chemistry. Therefore, study of the mechanism of the activating influence of chlorine-containing solvents on reactions with trialkylaluminum compounds is a topical problem.
The aim of the investigation is quantum chemical study of peculiarities of complexation of organoaluminum compounds with halogen-containing Lewis bases by means of ab initio and DFT methods.
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